(2R)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 223166
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N[C@H](c1ccccc1)C(=O)O)cc2
• InChI: InChI=1S/C20H20N2O4/c1-26-16-9-5-8-15-10-12-22(19(15)16)13-11-17(23)21-18(20(24)25)14-6-3-2-4-7-14/h2-10,12,18H,11,13H2,1H3,(H,21,23)(H,24,25)/t18-/m1/s1
• InChIKey: URRIQHWWGFUPHG-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[3-(7-methoxyindol-1-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164279076
• PubChem CID: 49652030

CALCULATED PROPERTIES

• Acid pKa: 3.7116842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.896636
• LogD (pH = 7.4): -0.61657405
• Log P: 2.6841547
• Molar Refractivity: 96.4498 cm^3
• Polarizability: 38.56584 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds